AMBER Archive (2003)

Subject: Re: saving trajectory of solute only

From: David A. Case (case_at_scripps.edu)
Date: Mon Jun 09 2003 - 11:24:03 CDT

On Mon, Jun 09, 2003, Peter Anderson wrote:
>
> If you're performing a molecular dynamics simulation
> of a solvated molecule, is it possible to save the
> trajectory coordinates of just the solute?

Carlos Simmerling is right in suggesting you save everything, and use
the "strip" command in ptraj. However, if you just want to save solute
coordinates, look at the NTWPRT variable, p. 88 of the Users' Manual....

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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